LAMMPS (18 Feb 2013)
Processor partition = 1
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
#   mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd

#log             none

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify	sort 0 0.0

# temperature

variable t equal 1800.0

# coordination number cutoff

variable r equal 2.835

# minimization parameters

variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1

# diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.4310000000000000497                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431

region          myreg block     0 4                                 0 4                                 0 4
create_box      1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg
Created 512 atoms

mass            1       28.06

group Si type 1
512 atoms in group Si

velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian

# make a vacancy

group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511

pair_style      sw
pair_coeff * * Si.sw Si

thermo          10

fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1

timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes

# equilibrate

run             100
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1802.5039    -2211.666            0   -2092.8401    12351.692 
      10    996.01982   -2158.3093            0    -2092.649    14285.475 
      20    590.09928   -2131.1531            0   -2092.2521    12113.964 
      30      1033.01   -2159.2522            0   -2091.1534    6860.4116 
      40    724.76581    -2137.281            0   -2089.5025    5999.4372 
      50    489.66604   -2120.8082            0   -2088.5281    6403.4234 
      60    960.70653   -2150.7394            0    -2087.407     5687.324 
      70    908.41498   -2145.7665            0   -2085.8813    8220.9655 
      80    796.82286   -2137.1227            0   -2084.5941    11307.153 
      90    1245.9045   -2164.9841            0   -2082.8507    11282.071 
     100    1083.0647   -2152.0805            0    -2080.682    12015.018 
Loop time of 0.194795 on 1 procs for 100 steps with 511 atoms

Pair  time (%) = 0.190662 (97.8783)
Neigh time (%) = 0.00133681 (0.686267)
Comm  time (%) = 0.000878572 (0.451024)
Outpt time (%) = 7.72476e-05 (0.0396559)
Other time (%) = 0.00184035 (0.944765)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0

# only output atoms near vacancy

compute coord all coord/atom $r
compute coord all coord/atom 2.8349999999999999645

#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4

compute  patom all pe/atom
compute  pe all reduce sum c_patom
compute  satom all stress/atom
compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

thermo_style custom step temp pe c_pe press v_press

compute         1 all event/displace 0.5

prd  2000 100 10 10 100 1 54985 temp $t      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1083.0647   -2211.0684   -2211.0684    7372.2593   -7372.2593 
     119    1083.0647   -2211.6557   -2211.6557    7411.1722   -7411.1722 
Loop time of 0.0537591 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1407.6264   -2123.5255   -2123.5255    16796.664   -16796.664 
     120    1740.5244   -2117.1258   -2117.1258    18709.166   -18709.166 
     130    1713.1995   -2109.2989   -2109.2989    18919.818   -18919.818 
     140    1779.4809   -2106.0183   -2106.0183    18935.633   -18935.633 
     150    1774.6703   -2102.5814   -2102.5814    18566.259   -18566.259 
     160    1764.4555   -2098.5966   -2098.5966    18247.113   -18247.113 
     170     1807.273   -2097.5073   -2097.5073    19262.305   -19262.305 
     180    1802.9051   -2096.2207   -2096.2207    18967.398   -18967.398 
     190    1818.8653    -2096.042    -2096.042    18419.673   -18419.673 
     200     1807.602   -2095.1974   -2095.1974    18165.399   -18165.399 
Loop time of 0.21852 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100     1807.602   -2095.1974   -2095.1974    18165.399   -18165.399 
     110    1745.3032   -2089.8161   -2089.8161    17154.684   -17154.684 
     120     1759.657   -2089.5011   -2089.5011    15296.251   -15296.251 
     130     1716.433   -2085.3645   -2085.3645    14320.132   -14320.132 
     140    1665.0731   -2080.6773   -2080.6773    13663.224   -13663.224 
     150    1673.2986   -2079.8264   -2079.8264     13049.78    -13049.78 
     160    1748.3061   -2083.2698   -2083.2698    13797.007   -13797.007 
     170    1765.6267   -2082.8476   -2082.8476    15017.251   -15017.251 
     180    1819.2949   -2084.8604   -2084.8604    15341.074   -15341.074 
     190    1856.6017    -2085.841    -2085.841    15232.338   -15232.338 
     200    1837.7362    -2083.245    -2083.245    15359.444   -15359.444 
Loop time of 0.228085 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     200    1837.7362    -2083.245    -2083.245    15359.444   -15359.444 
     222    1837.7362   -2213.2958   -2213.2958    9231.1053   -9231.1053 
Loop time of 0.0511508 on 1 procs for 22 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     200    1837.7362    -2083.245    -2083.245    15359.444   -15359.444 
     210    1840.6293   -2082.2033   -2082.2033    14844.948   -14844.948 
     220    1876.4513   -2083.4211   -2083.4211    14044.573   -14044.573 
     230    1830.1329    -2079.331    -2079.331    13271.066   -13271.066 
     240    1796.9539    -2076.207    -2076.207    13181.701   -13181.701 
     250    1815.7837   -2076.5264   -2076.5264     13920.64    -13920.64 
     260    1864.2627   -2078.8288   -2078.8288     14446.65    -14446.65 
     270    1823.3876   -2075.3079   -2075.3079    14537.612   -14537.612 
     280    1819.1185   -2074.2612   -2074.2612    14161.795   -14161.795 
     290    1917.7731   -2080.0422   -2080.0422    14106.458   -14106.458 
     300    1873.3899   -2076.5024   -2076.5024    15178.622   -15178.622 
Loop time of 0.22907 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     300    1873.3899   -2076.5024   -2076.5024    15178.622   -15178.622 
     320    1873.3899   -2213.3069   -2213.3069    9479.7746   -9479.7746 
Loop time of 0.0571311 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1873.3899   -2076.5024   -2076.5024    15178.622   -15178.622 
     310    1774.8865   -2074.3353   -2074.3353    15109.591   -15109.591 
     320    1909.8713   -2081.0651   -2081.0651    14297.983   -14297.983 
     330    1831.1736    -2082.648    -2082.648    13911.946   -13911.946 
     340    1782.9014   -2081.0633   -2081.0633    12948.277   -12948.277 
     350    1824.5061   -2082.2008   -2082.2008    12862.649   -12862.649 
     360    1872.7321   -2086.5367   -2086.5367    12420.995   -12420.995 
     370    1688.5932   -2078.7564   -2078.7564     11683.93    -11683.93 
     380    1864.9804   -2082.5641   -2082.5641    11669.845   -11669.845 
     390    1781.3406   -2080.8891   -2080.8891    11392.404   -11392.404 
     400    1754.9942   -2077.4471   -2077.4471    11538.936   -11538.936 
Loop time of 0.228898 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1754.9942   -2077.4471   -2077.4471    11538.936   -11538.936 
     310    1849.1709   -2083.1493   -2083.1493    11171.322   -11171.322 
     320    1830.1419   -2081.4047   -2081.4047    11369.031   -11369.031 
     330    1763.0288   -2076.5299   -2076.5299    12094.669   -12094.669 
     340    1878.1833   -2083.6662   -2083.6662    13264.506   -13264.506 
     350    1917.2697   -2085.8435   -2085.8435    13291.842   -13291.842 
     360    1795.9824   -2077.5749   -2077.5749    13016.539   -13016.539 
     370    1837.3619   -2080.0809   -2080.0809    11654.708   -11654.708 
     380    1885.8321   -2083.0993   -2083.0993    10923.765   -10923.765 
     390    1745.3951   -2073.7224   -2073.7224    11432.075   -11432.075 
     400    1739.6563   -2073.1992   -2073.1992    10901.087   -10901.087 
Loop time of 0.228805 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     400    1739.6563   -2073.1992   -2073.1992    10901.087   -10901.087 
     420    1739.6563   -2213.2706   -2213.2706    8556.9364   -8556.9364 
Loop time of 0.057143 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     400    1739.6563   -2073.1992   -2073.1992    10901.087   -10901.087 
     410     1865.528   -2081.2965   -2081.2965     11369.72    -11369.72 
     420     1817.039   -2077.9231   -2077.9231    12284.358   -12284.358 
     430    1841.0037   -2079.3779   -2079.3779    12199.662   -12199.662 
     440    1933.3949   -2085.4168   -2085.4168    12571.997   -12571.997 
     450    1824.2691   -2078.3022   -2078.3022    12475.107   -12475.107 
     460    1742.7526   -2073.0352   -2073.0352     13123.36    -13123.36 
     470    1904.6385   -2083.8117   -2083.8117    12367.287   -12367.287 
     480    1900.8084   -2083.7693   -2083.7693    11586.764   -11586.764 
     490    1765.8738   -2075.1817   -2075.1817    11148.626   -11148.626 
     500    1818.1562   -2078.9363   -2078.9363    11026.721   -11026.721 
Loop time of 0.228196 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     500    1818.1562   -2078.9363   -2078.9363    11026.721   -11026.721 
     520    1818.1562   -2213.3028   -2213.3028    9100.7638   -9100.7638 
Loop time of 0.0550539 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     500    1818.1562   -2078.9363   -2078.9363    11026.721   -11026.721 
     510    1855.4317   -2081.7363   -2081.7363     10646.37    -10646.37 
     520    1767.2976      -2076.3      -2076.3    11298.884   -11298.884 
     530    1800.7868   -2078.8762   -2078.8762    10799.285   -10799.285 
     540    1817.9627   -2080.3797   -2080.3797    10703.952   -10703.952 
     550    1790.4703   -2078.9532   -2078.9532    11128.572   -11128.572 
     560     1808.189   -2080.5096   -2080.5096    10652.116   -10652.116 
     570    1830.4747   -2082.3843   -2082.3843    10627.271   -10627.271 
     580    1816.8801   -2081.9375   -2081.9375    10664.365   -10664.365 
     590    1746.6186   -2077.7546   -2077.7546    11742.416   -11742.416 
     600    1761.9264   -2079.1576   -2079.1576      12420.9     -12420.9 
Loop time of 0.229456 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     600    1761.9264   -2079.1576   -2079.1576      12420.9     -12420.9 
     620    1761.9264   -2213.3164   -2213.3164    8715.1081   -8715.1081 
Loop time of 0.050993 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     600    1761.9264   -2079.1576   -2079.1576      12420.9     -12420.9 
     610    1830.7639    -2084.073    -2084.073    11771.278   -11771.278 
     620    1769.7037   -2080.4252   -2080.4252    11979.886   -11979.886 
     630    1822.9172   -2084.3132   -2084.3132    11300.932   -11300.932 
     640    1824.3493   -2084.8166   -2084.8166    10829.863   -10829.863 
     650    1733.4412   -2079.2284   -2079.2284    11599.031   -11599.031 
     660    1789.5315    -2083.281    -2083.281    12317.055   -12317.055 
     670    1854.9044    -2087.957    -2087.957    12396.242   -12396.242 
     680    1770.0585    -2082.762    -2082.762    12312.359   -12312.359 
     690    1791.3498   -2084.5474   -2084.5474    11710.405   -11710.405 
     700    1879.1336   -2090.7525   -2090.7525    10706.781   -10706.781 
Loop time of 0.228524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     700    1879.1336   -2090.7525   -2090.7525    10706.781   -10706.781 
     718    1879.1336   -2213.3003   -2213.3003    9517.1887   -9517.1887 
Loop time of 0.046026 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     700    1879.1336   -2088.3939   -2088.3939    12889.204   -12889.204 
     710    1814.1237   -2084.5974   -2084.5974    12285.032   -12285.032 
     720    1755.5486   -2081.2365   -2081.2365    12206.775   -12206.775 
     730    1775.9721   -2083.0461   -2083.0461    12733.094   -12733.094 
     740    1774.9985   -2083.4078   -2083.4078    12653.923   -12653.923 
     750    1775.7013   -2083.8599   -2083.8599    12379.764   -12379.764 
     760    1776.7454   -2084.2994   -2084.2994    12627.379   -12627.379 
     770    1819.9834   -2087.5129   -2087.5129    11631.061   -11631.061 
     780    1809.3834   -2087.2039   -2087.2039    11047.665   -11047.665 
     790    1714.0167   -2081.2937   -2081.2937    11340.179   -11340.179 
     800    1712.7589   -2081.4883   -2081.4883    11330.776   -11330.776 
Loop time of 0.228822 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     800    1712.7589   -2081.4883   -2081.4883    11330.776   -11330.776 
     818    1712.7589   -2213.2955   -2213.2955    8376.1803   -8376.1803 
Loop time of 0.0475512 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1712.7589   -2081.4883   -2081.4883    11330.776   -11330.776 
     810    1792.7684   -2082.4358   -2082.4358    13429.873   -13429.873 
     820    1739.1918   -2078.6129   -2078.6129    13178.104   -13178.104 
     830     1864.638   -2083.0747   -2083.0747    12836.897   -12836.897 
     840     1765.781   -2081.0309   -2081.0309    13384.756   -13384.756 
     850    1752.7636   -2078.0967   -2078.0967    14021.396   -14021.396 
     860    1855.6782    -2081.935    -2081.935    13079.266   -13079.266 
     870    1819.6679   -2083.4249   -2083.4249     12377.61    -12377.61 
     880    1847.0607   -2086.7402   -2086.7402    13476.796   -13476.796 
     890    1788.2771   -2086.2175   -2086.2175    12947.672   -12947.672 
     900    1765.1941   -2084.1493   -2084.1493    12560.819   -12560.819 
Loop time of 0.226878 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1765.1941   -2084.1493   -2084.1493    12560.819   -12560.819 
     810     1817.715   -2087.8364   -2087.8364    11341.557   -11341.557 
     820    1719.0788   -2081.5392   -2081.5392    10897.597   -10897.597 
     830    1676.1893   -2078.8268   -2078.8268    11397.802   -11397.802 
     840    1780.9587   -2085.7277   -2085.7277    10862.292   -10862.292 
     850    1819.7436   -2088.2381   -2088.2381    11156.469   -11156.469 
     860    1718.1718   -2081.4821   -2081.4821    12556.104   -12556.104 
     870    1759.3307   -2084.0658   -2084.0658    13115.925   -13115.925 
     880    1878.3559   -2091.7336   -2091.7336    12178.258   -12178.258 
     890    1807.6117   -2086.9376   -2086.9376    11895.674   -11895.674 
     900    1746.8208   -2082.8174   -2082.8174     11298.18    -11298.18 
Loop time of 0.228365 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     900    1746.8208   -2082.8174   -2082.8174     11298.18    -11298.18 
     920    1746.8208   -2213.2983   -2213.2983    8611.3134   -8611.3134 
Loop time of 0.0548692 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     900    1746.8208   -2081.8053   -2081.8053    12812.552   -12812.552 
     910    1792.6751   -2084.6689   -2084.6689    12725.248   -12725.248 
     920    1789.7336   -2084.2674   -2084.2674    11813.766   -11813.766 
     930    1783.4345   -2083.6379   -2083.6379    11831.318   -11831.318 
     940     1713.795   -2078.7772   -2078.7772    11723.525   -11723.525 
     950    1711.3789    -2078.256    -2078.256    11640.181   -11640.181 
     960    1711.9374   -2077.7861   -2077.7861    12079.854   -12079.854 
     970    1759.9375   -2080.3175   -2080.3175    12605.261   -12605.261 
     980    1794.9009   -2081.8774   -2081.8774    13293.854   -13293.854 
     990    1839.5283   -2084.0415   -2084.0415    14232.329   -14232.329 
    1000    1891.8985   -2086.7244   -2086.7244    13901.493   -13901.493 
Loop time of 0.230243 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1000    1891.8985   -2086.7244   -2086.7244    13901.493   -13901.493 
    1018    1891.8985   -2213.3115   -2213.3115    9611.9555   -9611.9555 
Loop time of 0.0496509 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1891.8985   -2086.7244   -2086.7244    13901.493   -13901.493 
    1010     1807.931   -2085.4113   -2085.4113    13673.347   -13673.347 
    1020    1848.8179   -2087.9387   -2087.9387     12159.14    -12159.14 
    1030    1783.9124   -2086.2028   -2086.2028    12085.317   -12085.317 
    1040     1802.125   -2085.6618   -2085.6618    13060.527   -13060.527 
    1050    1866.9247   -2089.4183   -2089.4183    12550.017   -12550.017 
    1060    1727.9726    -2084.048    -2084.048     12894.09    -12894.09 
    1070    1797.1898   -2083.1976   -2083.1976    13473.224   -13473.224 
    1080    1798.1026   -2082.3986   -2082.3986    13076.343   -13076.343 
    1090    1902.6166    -2088.501    -2088.501    13792.144   -13792.144 
    1100    1698.3979   -2081.1883   -2081.1883     12986.81    -12986.81 
Loop time of 0.226919 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1698.3979   -2081.1883   -2081.1883     12986.81    -12986.81 
    1010    1750.2024   -2083.9278   -2083.9278    12435.817   -12435.817 
    1020    1790.2529   -2085.7919   -2085.7919    12295.779   -12295.779 
    1030    1770.1234   -2083.6823   -2083.6823    12925.751   -12925.751 
    1040    1766.3321   -2082.6385   -2082.6385    13147.877   -13147.877 
    1050    1791.6431   -2083.5004   -2083.5004     13631.61    -13631.61 
    1060    1829.9027   -2085.2288   -2085.2288    14240.689   -14240.689 
    1070     1859.399   -2086.4419   -2086.4419    14082.458   -14082.458 
    1080    1885.6176   -2087.5558   -2087.5558    14640.987   -14640.987 
    1090    1886.2609   -2087.1345   -2087.1345    15532.317   -15532.317 
    1100    1790.9433   -2080.5091   -2080.5091    14768.821   -14768.821 
Loop time of 0.227847 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1100    1790.9433   -2080.5091   -2080.5091    14768.821   -14768.821 
    1118    1790.9433   -2213.2987   -2213.2987    8913.1864   -8913.1864 
Loop time of 0.0482619 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1100    1790.9433   -2080.5091   -2080.5091    14768.821   -14768.821 
    1110    1814.3939    -2081.769    -2081.769    13689.839   -13689.839 
    1120    1833.7192   -2082.7815   -2082.7815    13519.243   -13519.243 
    1130     1796.837   -2080.1348   -2080.1348    14072.965   -14072.965 
    1140    1818.7494   -2081.3921   -2081.3921    13916.101   -13916.101 
    1150    1818.9994   -2081.2488   -2081.2488    13140.548   -13140.548 
    1160    1761.0556   -2077.2848   -2077.2848    13308.506   -13308.506 
    1170    1805.8494   -2080.0847   -2080.0847    13471.127   -13471.127 
    1180    1865.5836   -2083.8741   -2083.8741    14278.524   -14278.524 
    1190    1890.5694   -2085.4621   -2085.4621    15255.857   -15255.857 
    1200    1871.5608   -2084.2639   -2084.2639    15821.347   -15821.347 
Loop time of 0.23167 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1200    1871.5608   -2084.2639   -2084.2639    15821.347   -15821.347 
    1219    1871.5608   -2213.3158   -2213.3158     9468.276    -9468.276 
Loop time of 0.0493429 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1200    1871.5608   -2084.2639   -2084.2639    15821.347   -15821.347 
    1210    1868.7203   -2084.2286   -2084.2286    14757.029   -14757.029 
    1220    1845.9795   -2082.9747   -2082.9747    13416.768   -13416.768 
    1230    1721.0072   -2074.9829   -2074.9829    12653.426   -12653.426 
    1240    1728.2984   -2075.6335   -2075.6335     11904.94    -11904.94 
    1250    1760.6468    -2077.838    -2077.838    12363.743   -12363.743 
    1260    1790.6407   -2079.8354   -2079.8354    13772.489   -13772.489 
    1270    1855.4774   -2084.1181   -2084.1181    14259.348   -14259.348 
    1280    1909.5179   -2087.7772   -2087.7772    14969.305   -14969.305 
    1290     1843.272   -2083.6147   -2083.6147    15655.108   -15655.108 
    1300    1850.0586    -2084.346    -2084.346    15667.554   -15667.554 
Loop time of 0.231307 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1300    1850.0586    -2084.346    -2084.346    15667.554   -15667.554 
    1320    1850.0586   -2213.3195   -2213.3195    9322.6568   -9322.6568 
Loop time of 0.052731 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1300    1850.0586    -2084.346    -2084.346    15667.554   -15667.554 
    1310    1901.2957   -2088.0828   -2088.0828    14348.338   -14348.338 
    1320    1845.8424   -2084.9061   -2084.9061    13222.237   -13222.237 
    1330    1703.2439   -2075.9846   -2075.9846    13160.468   -13160.468 
    1340    1759.3432   -2080.0715   -2080.0715    12678.444   -12678.444 
    1350    1848.0856    -2086.283    -2086.283    12513.213   -12513.213 
    1360    1766.9936   -2081.3221   -2081.3221    13413.575   -13413.575 
    1370    1759.0589   -2081.1569   -2081.1569      14027.4     -14027.4 
    1380    1854.7078   -2087.8131   -2087.8131    13488.284   -13488.284 
    1390    1861.4274    -2088.694    -2088.694    13755.794   -13755.794 
    1400    1786.8881   -2084.3111   -2084.3111     14765.79    -14765.79 
Loop time of 0.230063 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1400    1786.8881   -2084.3111   -2084.3111     14765.79    -14765.79 
    1418    1786.8881   -2213.2846   -2213.2846     8886.069    -8886.069 
Loop time of 0.0461609 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1400    1786.8881   -2083.1407   -2083.1407    12641.043   -12641.043 
    1410    1812.2443   -2085.4259   -2085.4259    13130.596   -13130.596 
    1420    1781.5601   -2084.1148   -2084.1148    13794.095   -13794.095 
    1430    1816.6843   -2087.3261   -2087.3261     14262.13    -14262.13 
    1440    1776.0284   -2085.8037   -2085.8037    13506.678   -13506.678 
    1450    1747.7998   -2085.4471   -2085.4471    13056.821   -13056.821 
    1460    1778.5134     -2089.39     -2089.39     13266.78    -13266.78 
    1470    1840.1712   -2095.8688   -2095.8688    13524.008   -13524.008 
    1480    1746.1558   -2092.2341   -2092.2341    12369.096   -12369.096 
    1490    1661.5852   -2088.7904   -2088.7904    11360.287   -11360.287 
    1500    1655.5694   -2089.9177   -2089.9177    10972.565   -10972.565 
Loop time of 0.230808 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1500    1655.5694   -2089.9177   -2089.9177    10972.565   -10972.565 
    1519    1655.5694   -2213.2819   -2213.2819    7982.3333   -7982.3333 
Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1500    1655.5694   -2088.1491   -2088.1491    12266.426   -12266.426 
    1510    1858.3169   -2102.6683   -2102.6683     11486.74    -11486.74 
    1520    1589.6231   -2085.7524   -2085.7524    12341.834   -12341.834 
    1530    1569.3501   -2084.7933   -2084.7933    11907.599   -11907.599 
    1540    1796.1688   -2099.8918   -2099.8918    10462.273   -10462.273 
    1550    1603.8116   -2087.2233   -2087.2233    11406.623   -11406.623 
    1560    1542.9429   -2083.0325   -2083.0325    12076.743   -12076.743 
    1570    1817.7406   -2100.7606   -2100.7606    11813.995   -11813.995 
    1580    1646.4361   -2088.9642   -2088.9642    13492.322   -13492.322 
    1590    1632.6599   -2087.4811   -2087.4811    14603.481   -14603.481 
    1600    2009.4138   -2111.5732   -2111.5732    13852.416   -13852.416 
Loop time of 0.229462 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1600    2009.4138   -2111.5732   -2111.5732    13852.416   -13852.416 
    1619    2009.4138   -2213.2965   -2213.2965    10413.156   -10413.156 
Loop time of 0.0547919 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    2009.4138   -2111.5732   -2111.5732    13852.416   -13852.416 
    1610    1697.1733   -2080.6515   -2080.6515    12137.525   -12137.525 
    1620    1884.5359   -2085.4978   -2085.4978    12301.761   -12301.761 
    1630    1799.0114   -2084.7875   -2084.7875    13001.402   -13001.402 
    1640    1822.4374   -2085.6471   -2085.6471    12188.808   -12188.808 
    1650    1813.8575   -2085.9718   -2085.9718    11877.305   -11877.305 
    1660    1784.9861   -2084.4001   -2084.4001    12331.077   -12331.077 
    1670    1847.3065   -2086.9388   -2086.9388    13451.768   -13451.768 
    1680    1758.4974   -2083.6409   -2083.6409    12744.573   -12744.573 
    1690    1865.6773   -2087.3989   -2087.3989    13885.825   -13885.825 
    1700    1807.1864    -2087.345    -2087.345    12271.996   -12271.996 
Loop time of 0.225691 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    1807.1864    -2087.345    -2087.345    12271.996   -12271.996 
    1610    1781.1589   -2085.0991   -2085.0991    11779.473   -11779.473 
    1620    1751.0492   -2082.5729   -2082.5729    12098.338   -12098.338 
    1630    1750.1596   -2081.9145   -2081.9145    11669.766   -11669.766 
    1640     1799.536   -2084.5103   -2084.5103    12073.924   -12073.924 
    1650    1788.3038   -2083.0848   -2083.0848    12401.815   -12401.815 
    1660    1706.9461   -2077.0226   -2077.0226    11867.225   -11867.225 
    1670    1769.7603    -2080.398    -2080.398    11782.054   -11782.054 
    1680    1855.9414   -2085.2452   -2085.2452    11953.771   -11953.771 
    1690     1794.599   -2080.4156   -2080.4156    12986.207   -12986.207 
    1700    1796.6882   -2079.8178   -2079.8178    13336.358   -13336.358 
Loop time of 0.227775 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1700    1796.6882   -2079.8178   -2079.8178    13336.358   -13336.358 
    1717    1796.6882    -2213.286    -2213.286    8952.1586   -8952.1586 
Loop time of 0.041846 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1700    1796.6882   -2079.8178   -2079.8178    13336.358   -13336.358 
    1710    1908.9407   -2086.4998   -2086.4998    13426.557   -13426.557 
    1720    1895.1818   -2084.9898   -2084.9898    14259.836   -14259.836 
    1730    1821.3737   -2079.6705   -2079.6705    14430.721   -14430.721 
    1740    1891.4293   -2083.9221   -2083.9221    12809.819   -12809.819 
    1750    1839.7569   -2080.2332   -2080.2332    12449.372   -12449.372 
    1760    1742.4817   -2073.6038   -2073.6038    12438.333   -12438.333 
    1770     1747.721   -2073.6808   -2073.6808    12684.968   -12684.968 
    1780    1840.5898   -2079.4792   -2079.4792    12821.365   -12821.365 
    1790    1835.8529   -2078.8524   -2078.8524    12445.058   -12445.058 
    1800    1839.1137   -2078.7997   -2078.7997    12888.228   -12888.228 
Loop time of 0.229002 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1800    1839.1137   -2078.7997   -2078.7997    12888.228   -12888.228 
    1820    1839.1137   -2213.3043   -2213.3043    9252.8762   -9252.8762 
Loop time of 0.05351 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1800    1839.1137   -2076.1141   -2076.1141    12851.856   -12851.856 
    1810    1847.1948   -2076.4193   -2076.4193    12095.243   -12095.243 
    1820    1852.6203   -2076.6095   -2076.6095    12588.549   -12588.549 
    1830    1834.9309   -2075.3368   -2075.3368    12532.297   -12532.297 
    1840    1781.6431   -2071.7471   -2071.7471     11609.17    -11609.17 
    1850    1762.9842   -2070.4212   -2070.4212     11879.69    -11879.69 
    1860    1835.9552   -2075.0851   -2075.0851    12540.983   -12540.983 
    1870    1921.2641   -2080.5952   -2080.5952    13447.361   -13447.361 
    1880    1908.7351   -2079.7868   -2079.7868    13484.028   -13484.028 
    1890    1893.6986   -2078.9917   -2078.9917    13954.252   -13954.252 
    1900    1883.1217   -2078.6692   -2078.6692    14081.928   -14081.928 
Loop time of 0.23346 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1900    1883.1217   -2078.6692   -2078.6692    14081.928   -14081.928 
    1921    1883.1217   -2213.3197   -2213.3197    9553.4902   -9553.4902 
Loop time of 0.058414 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1883.1217   -2078.6692   -2078.6692    14081.928   -14081.928 
    1910    1784.5237   -2084.6905   -2084.6905    13389.919   -13389.919 
    1920    1731.1905   -2080.6963   -2080.6963    12970.939   -12970.939 
    1930    1850.3131   -2084.6718   -2084.6718    13719.542   -13719.542 
    1940    1831.2993   -2087.5516   -2087.5516    13434.958   -13434.958 
    1950    1743.2339   -2084.7246   -2084.7246    14362.929   -14362.929 
    1960    1853.8244   -2089.3655   -2089.3655    13929.842   -13929.842 
    1970    1699.1334    -2083.859    -2083.859    13684.756   -13684.756 
    1980    1812.1618   -2085.8552   -2085.8552    14478.969   -14478.969 
    1990    1802.7775   -2087.2555   -2087.2555    14695.415   -14695.415 
    2000    1839.2685    -2091.105    -2091.105    14707.233   -14707.233 
Loop time of 0.231524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1839.2685    -2091.105    -2091.105    14707.233   -14707.233 
    1910    1758.6133    -2087.016    -2087.016    13616.046   -13616.046 
    1920     1700.711   -2084.2588   -2084.2588    12824.655   -12824.655 
    1930    1751.7857   -2088.5085   -2088.5085    12349.562   -12349.562 
    1940    1754.9537    -2089.478    -2089.478    12280.371   -12280.371 
    1950     1685.603    -2085.509    -2085.509    13197.034   -13197.034 
    1960    1713.2304   -2087.7626   -2087.7626    13267.547   -13267.547 
    1970    1760.9078   -2091.2137   -2091.2137    13458.047   -13458.047 
    1980    1752.4605   -2090.8824   -2090.8824    14025.525   -14025.525 
    1990    1783.2844   -2093.0833   -2093.0833    13878.972   -13878.972 
    2000    1795.4952   -2094.0299   -2094.0299    13749.599   -13749.599 
Loop time of 0.230699 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2000    1795.4952   -2094.0299   -2094.0299    13749.599   -13749.599 
    2017    1795.4952   -2213.2891   -2213.2891    8939.1137   -8939.1137 
Loop time of 0.0422771 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2000    1795.4952   -2094.0299   -2094.0299    13749.599   -13749.599 
    2010     1716.471   -2088.9279   -2088.9279    13720.493   -13720.493 
    2020    1648.4001    -2084.439    -2084.439    13359.443   -13359.443 
    2030    1677.6114   -2086.2033   -2086.2033    13113.177   -13113.177 
    2040    1698.0201   -2087.2241   -2087.2241    13276.862   -13276.862 
    2050    1732.5808   -2089.0495   -2089.0495    13460.966   -13460.966 
    2060    1779.8938   -2091.6181   -2091.6181    13393.474   -13393.474 
    2070    1764.0047   -2089.9669   -2089.9669    14040.691   -14040.691 
    2080    1777.9135   -2090.2448   -2090.2448    14162.157   -14162.157 
    2090    1772.5816   -2089.2159   -2089.2159    13499.045   -13499.045 
    2100    1714.5393   -2084.6691   -2084.6691    13396.984   -13396.984 
Loop time of 0.232635 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2100    1714.5393   -2084.6691   -2084.6691    13396.984   -13396.984 
    2118    1714.5393   -2213.2509   -2213.2509    8384.1471   -8384.1471 
Loop time of 0.0486701 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2100    1714.5393   -2081.5748   -2081.5748     11032.46    -11032.46 
Loop time of 7.1784 on 1 procs for 18 steps with 511 atoms

PRD stats:
  Dephase  time (%) = 1.35843 (18.9238)
  Dynamics time (%) = 4.59429 (64.0016)
  Quench   time (%) = 1.0186 (14.1897)
  Other    time (%) = 0.0765398 (1.06625)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 95
Dangerous builds = 0
